5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene

C20H18ClF3O2S — CID 131986083

IUPAC5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene
SMILESCOCCOc1ccc(-c2c(C(F)(F)F)sc3ccc(CCl)cc23)c(C)c1
InChIInChI=1S/C20H18ClF3O2S/c1-12-9-14(26-8-7-25-2)4-5-15(12)18-16-10-13(11-21)3-6-17(16)27-19(18)20(22,23)24/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyWJTXXYCZLKHWLN-UHFFFAOYSA-N
MW414.88 g/mol
LogP6.66
Rot. Bonds6

About 5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene

5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene (PubChem CID 131986083) has the molecular formula C20H18ClF3O2S and a molecular weight of 414.88 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene
PubChem CID131986083
Molecular FormulaC20H18ClF3O2S
Molecular Weight414.88 g/mol
Exact Mass414.07
IUPAC Name5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene
SMILESCOCCOc1ccc(-c2c(C(F)(F)F)sc3ccc(CCl)cc23)c(C)c1
InChIInChI=1S/C20H18ClF3O2S/c1-12-9-14(26-8-7-25-2)4-5-15(12)18-16-10-13(11-21)3-6-17(16)27-19(18)20(22,23)24/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyWJTXXYCZLKHWLN-UHFFFAOYSA-N
XLogP6.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.88
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene (CID 131986083) is 5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene is COCCOc1ccc(-c2c(C(F)(F)F)sc3ccc(CCl)cc23)c(C)c1.
What is the InChIKey of 5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene?
The InChIKey is WJTXXYCZLKHWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3O2S/c1-12-9-14(26-8-7-25-2)4-5-15(12)18-16-10-13(11-21)3-6-17(16)27-19(18)20(22,23)24/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene?
5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene has a molecular weight of 414.88 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 131986083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).